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| SMILES: | O1C(C2(C(=CC1=O)C1(C(CC2)C2(C(CC1=O)C(C)(C)C(=O)C=C2)C)C)C)c 1ccoc1 |
| InChI: | InChI=1/C26H30O5/c1-23(2)17-12-20(28)26(5)16(24(17,3)10-7-19(23)27)6-9-25(4)18(26)13-21(29)31-22(25)15-8-11-30-14-15/h7-8,10-11,13-14,16-17,22H,6,9,12H2,1-5H3/t16-,17-,22+,24-,25-,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=212.1 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.521 g/mol | logS: -5.18323 | SlogP: 5.0824 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.279829 | Sterimol/B1: 3.06476 | Sterimol/B2: 3.58548 | Sterimol/B3: 6.36589 | |||
| Sterimol/B4: 6.42367 | Sterimol/L: 14.5529 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 581.569 | Positive charged surface: 308.204 | Negative charged surface: 273.365 | Volume: 399.625 | |||
| Hydrophobic surface: 383.303 | Hydrophilic surface: 198.266 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.